| Common Name |
Cycloalliin
| Description |
Cycloalliin is found in garden onion. Cycloalliin is a constituent of onion (Allium cepa).Cycloalliin belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29417 (Cycloalliin)
| Synonyms |
| Value |
Source |
3-Methyl-1,4-thiazane-5-carboxylic acid-1-oxideHMDB
5-Methyl-3-thiomorpholinecarboxylic acid 1-oxide, 9ciHMDB
CycloallinHMDB
| Chemical Formlia |
C6H11NO3S
| Average Molecliar Weight |
177.221
| Monoisotopic Molecliar Weight |
177.045963913
| IUPAC Name |
5-methyl-1-oxo-1λ⁴-thiomorpholine-3-carboxylic acid
| Traditional Name |
5-methyl-1-oxo-1λ⁴-thiomorpholine-3-carboxylic acid
| CAS Registry Number |
455-41-4
| SMILES |
CC1CS(=O)CC(N1)C(O)=O
| InChI Identifier |
InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)
| InChI Key |
JYMHODZXTIGVPA-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
| Kingdom |
Organic compounds
| Super Class |
Organic acids and derivatives
| Class |
Carboxylic acids and derivatives
| Sub Class |
Amino acids, peptides, and analogues
| Direct Parent |
Alpha amino acids
| Alternative Parents |
Thiomorpholine carboxylic acids and derivatives
Slifoxides
Slifinyl compounds
Monocarboxylic acids and derivatives
Dialkylamines
Carboxylic acids
Azacyclic compounds
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Alpha-amino acid
Thiomorpholine-3-carboxylic acid
1,4-thiazinane
Slifoxide
Azacycle
Organoheterocyclic compound
Slifinyl compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Extracellliar
Cytoplasm
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility52.3 mg/mLALOGPS
logP-1.9ALOGPS
logP-4ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)1.26ChemAxon
pKa (Strongest Basic)7.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.89 m3·mol-1ChemAxon
Polarizability17.07 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Extracellliar
Cytoplasm
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000512
| KNApSAcK ID |
Not Available
| Chemspider ID |
19100864
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29417
| Metagene Link |
HMDB29417
| METLIN ID |
Not Available
| PubChem Compound |
12305351
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Bay 59-3074
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 18082230
